5-(1-adamantylcarbamoylamino)-2-(4-benzylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C35H46N4O3 — CID 98324628

IUPAC5-(1-adamantylcarbamoylamino)-2-(4-benzylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESO=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NC[C@H]2CCCO2)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H46N4O3/c40-33(36-23-30-7-4-14-42-30)31-19-29(37-34(41)38-35-20-26-16-27(21-35)18-28(17-26)22-35)8-9-32(31)39-12-10-25(11-13-39)15-24-5-2-1-3-6-24/h1-3,5-6,8-9,19,25-28,30H,4,7,10-18,20-23H2,(H,36,40)(H2,37,38,41)/t26?,27?,28?,30-,35?/m1/s1
InChIKeyQKAFRSFCVIZZJX-WSDLEFLMSA-N
MW570.78 g/mol
LogP6.14
Rot. Bonds8

About 5-(1-adamantylcarbamoylamino)-2-(4-benzylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide

5-(1-adamantylcarbamoylamino)-2-(4-benzylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 98324628) has the molecular formula C35H46N4O3 and a molecular weight of 570.78 g/mol. Its IUPAC name is 5-(1-adamantylcarbamoylamino)-2-(4-benzylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name5-(1-adamantylcarbamoylamino)-2-(4-benzylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID98324628
Molecular FormulaC35H46N4O3
Molecular Weight570.78 g/mol
Exact Mass570.36
IUPAC Name5-(1-adamantylcarbamoylamino)-2-(4-benzylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESO=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NC[C@H]2CCCO2)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H46N4O3/c40-33(36-23-30-7-4-14-42-30)31-19-29(37-34(41)38-35-20-26-16-27(21-35)18-28(17-26)22-35)8-9-32(31)39-12-10-25(11-13-39)15-24-5-2-1-3-6-24/h1-3,5-6,8-9,19,25-28,30H,4,7,10-18,20-23H2,(H,36,40)(H2,37,38,41)/t26?,27?,28?,30-,35?/m1/s1
InChIKeyQKAFRSFCVIZZJX-WSDLEFLMSA-N
XLogP6.14
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpiperidin-1-yl)-5-[(3,4-difluorophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98324653
2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 3504793
2-(4-benzylpiperidin-1-yl)-5-(naphthalen-1-ylcarbamoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98324626
2-(4-benzylpiperidin-1-yl)-5-[(3-cyanophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98425742
2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1066768
2-(4-benzylpiperidin-1-yl)-5-[(2,4-dichlorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98420900
2-(4-benzylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 5199983
2-(4-benzylpiperidin-1-yl)-5-[(3-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 3961147
2-(4-benzylpiperidin-1-yl)-5-[(4-butylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4589733
2-(4-benzylpiperidin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 42757263
5-[(2-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42662041
5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5199981

Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantylcarbamoylamino)-2-(4-benzylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 5-(1-adamantylcarbamoylamino)-2-(4-benzylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 98324628) is 5-(1-adamantylcarbamoylamino)-2-(4-benzylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 5-(1-adamantylcarbamoylamino)-2-(4-benzylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 5-(1-adamantylcarbamoylamino)-2-(4-benzylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide is O=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NC[C@H]2CCCO2)c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-(1-adamantylcarbamoylamino)-2-(4-benzylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is QKAFRSFCVIZZJX-WSDLEFLMSA-N. The full InChI is InChI=1S/C35H46N4O3/c40-33(36-23-30-7-4-14-42-30)31-19-29(37-34(41)38-35-20-26-16-27(21-35)18-28(17-26)22-35)8-9-32(31)39-12-10-25(11-13-39)15-24-5-2-1-3-6-24/h1-3,5-6,8-9,19,25-28,30H,4,7,10-18,20-23H2,(H,36,40)(H2,37,38,41)/t26?,27?,28?,30-,35?/m1/s1.
What are the key properties of 5-(1-adamantylcarbamoylamino)-2-(4-benzylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
5-(1-adamantylcarbamoylamino)-2-(4-benzylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 570.78 g/mol, XLogP of 6.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantylcarbamoylamino)-2-(4-benzylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98324628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).